PC-Compound ::= { id { id cid 3584090 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 9, 13, 14, 15, 22, 24, 29, 26, 30, 11, 14, 15, 22, 23, 43, 10, 11, 31, 12, 32, 33, 34, 35, 13, 36, 37, 38, 39, 16, 17, 17, 18, 19, 20, 40, 21, 41, 21, 22, 42, 24, 25, 27, 26, 44, 28, 28, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 11, below 31, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -51172, 10, -4 }, { -25915, 10, -4 }, { -43763, 10, -4 }, { 25472, 10, -4 }, { 33182, 10, -4 }, { 69989, 10, -4 }, { -38761, 10, -4 }, { 25013, 10, -4 }, { -58832, 10, -4 }, { -72698, 10, -4 }, { -51941, 10, -4 }, { -74223, 10, -4 }, { -60244, 10, -4 }, { -2738, 10, -3 }, { -36219, 10, -4 }, { -165, 10, -2 }, { -21845, 10, -4 }, { -3051, 10, -4 }, { -14025, 10, -4 }, { 5068, 10, -4 }, { -365, 10, -4 }, { 19333, 10, -4 }, { 38441, 10, -4 }, { 42168, 10, -4 }, { 47604, 10, -4 }, { 60866, 10, -4 }, { 5543, 10, -3 }, { 64777, 10, -4 }, { 26222, 10, -4 }, { 83371, 10, -4 }, { -59374, 10, -4 }, { -80441, 10, -4 }, { -73008, 10, -4 }, { -57817, 10, -4 }, { -50699, 10, -4 }, { -81829, 10, -4 }, { -76821, 10, -4 }, { -58903, 10, -4 }, { -57791, 10, -4 }, { 607, 10, -4 }, { -18196, 10, -4 }, { 6011, 10, -4 }, { 19116, 10, -4 }, { 45359, 10, -4 }, { 58543, 10, -4 }, { 74902, 10, -4 }, { 19126, 10, -4 }, { 33228, 10, -4 }, { 20657, 10, -4 }, { 87832, 10, -4 }, { 89263, 10, -4 }, { 83952, 10, -4 } }, y { { 14135, 10, -4 }, { 16024, 10, -4 }, { -26715, 10, -4 }, { -21403, 10, -4 }, { 22844, 10, -4 }, { -7863, 10, -4 }, { -3689, 10, -4 }, { -1201, 10, -4 }, { 4642, 10, -4 }, { 10649, 10, -4 }, { 188, 10, -3 }, { 1805, 10, -3 }, { 23429, 10, -4 }, { 3948, 10, -4 }, { -17212, 10, -4 }, { -5573, 10, -4 }, { -18369, 10, -4 }, { -3335, 10, -4 }, { -296, 10, -2 }, { -14568, 10, -4 }, { -27574, 10, -4 }, { -12838, 10, -4 }, { 3235, 10, -4 }, { 15139, 10, -4 }, { -4557, 10, -4 }, { -321, 10, -4 }, { 19373, 10, -4 }, { 11643, 10, -4 }, { 32767, 10, -4 }, { -2942, 10, -4 }, { -4522, 10, -4 }, { 3105, 10, -4 }, { 17779, 10, -4 }, { -5189, 10, -4 }, { 11184, 10, -4 }, { 25897, 10, -4 }, { 11002, 10, -4 }, { 33112, 10, -4 }, { 24545, 10, -4 }, { 6851, 10, -4 }, { -39596, 10, -4 }, { -36282, 10, -4 }, { 4891, 10, -4 }, { -13908, 10, -4 }, { 28682, 10, -4 }, { 15522, 10, -4 }, { 3775, 10, -3 }, { 40235, 10, -4 }, { 28223, 10, -4 }, { -2375, 10, -4 }, { -10182, 10, -4 }, { 6596, 10, -4 } }, z { { -11145, 10, -4 }, { 6209, 10, -4 }, { 7387, 10, -4 }, { -9099, 10, -4 }, { 14795, 10, -4 }, { -12452, 10, -4 }, { 7375, 10, -4 }, { 2827, 10, -4 }, { -3539, 10, -4 }, { -2008, 10, -4 }, { 9683, 10, -4 }, { -1506, 10, -3 }, { -17258, 10, -4 }, { 5867, 10, -4 }, { 6443, 10, -4 }, { 3659, 10, -4 }, { 4009, 10, -4 }, { 1543, 10, -4 }, { 2258, 10, -4 }, { -266, 10, -4 }, { 88, 10, -4 }, { -2537, 10, -4 }, { 2019, 10, -4 }, { 8038, 10, -4 }, { -4856, 10, -4 }, { -5735, 10, -4 }, { 7159, 10, -4 }, { 272, 10, -4 }, { 7284, 10, -4 }, { -12959, 10, -4 }, { -9558, 10, -4 }, { -357, 10, -4 }, { 632, 10, -3 }, { 15637, 10, -4 }, { 1534, 10, -3 }, { -14815, 10, -4 }, { -23048, 10, -4 }, { -12322, 10, -4 }, { -27857, 10, -4 }, { 101, 10, -3 }, { 2549, 10, -4 }, { -1265, 10, -4 }, { 8428, 10, -4 }, { -9756, 10, -4 }, { 11822, 10, -4 }, { -2, 10, -3 }, { 13945, 10, -4 }, { 3419, 10, -4 }, { -975, 10, -4 }, { -2972, 10, -4 }, { -18683, 10, -4 }, { -18312, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0036B05A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1030943, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55919, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17894916213807450411", "10763959 59 18408322220125220556", "11211813 89 18413112758671208540", "11297010 23 18272649009307931758", "11409948 41 16988000467091006502", "12838862 33 18059567002451984712", "13402501 40 18411700989187155504", "14028597 1 14056997183416133957", "14117953 113 18334576828304333653", "14251757 52 17313111882301278572", "14341114 176 18271253836742288336", "14556957 393 16702030781308934577", "14904525 67 17822578338472630092", "14931854 50 18201723912114509544", "15183329 4 18343308050657012402", "15351339 4 18269276756048578970", "18335252 114 18202560662069751020", "20567600 254 18408885118217066463", "21033648 144 18338802222099948559", "21033648 29 18336815502935007320", "21133410 127 17760074512200448228", "21223535 225 17773891817444436009", "21279426 13 18343306989599409130", "21315759 40 15051736369729463476", "21859007 373 18260541195435759876", "221357 26 18059858342346627832", "23559900 14 18273215326420214938", "249057 3 18272654558637266174", "2838139 119 18410283714519646375", "3004659 81 18410864287631107814", "335352 9 18343869918357555892", "4073 2 18190186879224595266", "4144715 1 18044665436623610682", "4371632 12 16268805749507396097", "439807 62 11312065352358739773", "58902169 19 16988837289380650661", "59755656 215 18410573959582406364", "6086070 43 18272364291435414946" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57221, 10, -2 }, { 2153, 10, -2 }, { 317, 10, -2 }, { 12, 10, -1 }, { 522, 10, -2 }, { 19, 10, -2 }, { 26, 10, -2 }, { -1171, 10, -2 }, { 828, 10, -2 }, { -146, 10, -2 }, { -27, 10, -2 }, { -29, 10, -2 }, { -53, 10, -2 }, { 37, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1253556, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3112, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 16, 77, 65, 88, 80, 69, 42, 15, 84, 73, 79, 72, 43, 41, 52, 21, 23, 13, 63, 55, 45, 61, 85, 82, 34, 18, 29, 50, 5, 26, 87, 83, 7, 51, 66, 40, 74, 17, 81, 57, 64, 68, 70, 44, 86, 14, 49, 75, 78, 67, 39, 10, 71, 25, 8, 56, 4, 48, 35, 47, 27, 11, 46, 30, 58, 62, 59, 19, 36, 22, 6, 24, 53, 38, 37, 60, 9, 28, 20, 32, 31, 2, 76, 33, 3, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.56", "11 0.3", "13 0.28", "14 0.54", "15 0.54", "16 0.09", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 0.54", "23 0.12", "24 0.08", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.57", "30 0.28", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.36", "7 -0.42", "8 -0.55", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 1 9 10 12 13 rings", "5 7 14 15 16 17 rings", "6 16 17 18 19 20 21 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }